[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate

C12H14O4 — CID 14163447

IUPAC[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)c2c(C)coc2C[C@@H]1C
InChIInChI=1S/C12H14O4/c1-6-4-9-10(7(2)5-15-9)11(14)12(6)16-8(3)13/h5-6,12H,4H2,1-3H3/t6-,12-/m0/s1
InChIKeyLUROOFSVNUUOCG-QTTZVWFDSA-N
MW222.24 g/mol
LogP1.89
Rot. Bonds1

About [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate

[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate (PubChem CID 14163447) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate
PubChem CID14163447
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)c2c(C)coc2C[C@@H]1C
InChIInChI=1S/C12H14O4/c1-6-4-9-10(7(2)5-15-9)11(14)12(6)16-8(3)13/h5-6,12H,4H2,1-3H3/t6-,12-/m0/s1
InChIKeyLUROOFSVNUUOCG-QTTZVWFDSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate?
The IUPAC name of [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate (CID 14163447) is [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate.
What is the SMILES notation for [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate?
The canonical SMILES for [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate is CC(=O)O[C@@H]1C(=O)c2c(C)coc2C[C@@H]1C.
What is the InChIKey of [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate?
The InChIKey is LUROOFSVNUUOCG-QTTZVWFDSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-4-9-10(7(2)5-15-9)11(14)12(6)16-8(3)13/h5-6,12H,4H2,1-3H3/t6-,12-/m0/s1.
What are the key properties of [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate?
[(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate has a molecular weight of 222.24 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-3,6-dimethyl-4-oxo-6,7-dihydro-5H-1-benzofuran-5-yl] acetate is sourced from PubChem (CID 14163447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).